ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate

C26H23F4NO6 — CID 58012478

About ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate

ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate (PubChem CID 58012478) has the molecular formula C26H23F4NO6 and a molecular weight of 521.46 g/mol. Its IUPAC name is ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
• PubChem CID: 58012478
• Molecular Formula: C26H23F4NO6
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.15
• IUPAC Name: ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3OCC)C2O)c(F)c1
• InChI: InChI=1S/C26H23F4NO6/c1-3-35-19(32)12-14-9-10-18(17(27)11-14)31-24(33)20-21(25(31)34)23(37-13-26(28,29)30)16-8-6-5-7-15(16)22(20)36-4-2/h5-11,25,34H,3-4,12-13H2,1-2H3
• InChIKey: UXEQFTRWGTYCNP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate (CID 58012478) is ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3OCC)C2O)c(F)c1.

What is the InChIKey of ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The InChIKey is UXEQFTRWGTYCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO6/c1-3-35-19(32)12-14-9-10-18(17(27)11-14)31-24(33)20-21(25(31)34)23(37-13-26(28,29)30)16-8-6-5-7-15(16)22(20)36-4-2/h5-11,25,34H,3-4,12-13H2,1-2H3.

What are the key properties of ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate has a molecular weight of 521.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate is sourced from PubChem (CID 58012478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).